Dear Votca Users, I have four dihedral distributions directly from csg_boltzmann. However, only one dihedral distribution gives waning sign during IBI run as follows.
WARNING: For the 359 non-zero entries for table 0 in table_d1.xvg the forces deviate on average 196% from minus the numerical derivative of the potential Then, the IBI fails with Fatal error: 1 of the 1720 bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (2.02391 nm) or the two-body cut-off distance (2.02391 nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck I am not sure why only one dihedral gives this warning and prevent IBI run. Do you have any comments on that? I have converted dihedral distribution radian to angle (only first column) due to the ibi requirement just using unit convert x*180/3.14 (x is radian). Thank you. Best regards, Changwoon Jang, -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
